2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole

C28H32N8S2 — CID 160747215

About 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole

2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole (PubChem CID 160747215) has the molecular formula C28H32N8S2 and a molecular weight of 544.75 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole
• PubChem CID: 160747215
• Molecular Formula: C28H32N8S2
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole
• SMILES: Cc1nnc(SCCn2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)s1
• InChI: InChI=1S/C28H32N8S2/c1-21-31-32-28(38-21)37-17-16-35-20-24(19-29-35)25-7-4-8-27-30-26(33-36(25)27)18-23-11-9-22(10-12-23)6-5-15-34-13-2-3-14-34/h4,7-12,19-20H,2-3,5-6,13-18H2,1H3
• InChIKey: QMBUKEJPOOVEOE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 77.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole?

The IUPAC name of 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole (CID 160747215) is 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole is Cc1nnc(SCCn2cc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cn2)s1.

What is the InChIKey of 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole?

The InChIKey is QMBUKEJPOOVEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8S2/c1-21-31-32-28(38-21)37-17-16-35-20-24(19-29-35)25-7-4-8-27-30-26(33-36(25)27)18-23-11-9-22(10-12-23)6-5-15-34-13-2-3-14-34/h4,7-12,19-20H,2-3,5-6,13-18H2,1H3.

What are the key properties of 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole?

2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 544.75 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 160747215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).